USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 394 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 47 CYS SG : rot 80:sc= -0.22 USER MOD Set 1.2: A 50 CYS SG : rot -53:sc= 0.189 USER MOD Set 1.3: A 62 HIS :FLIP no HE2:sc= -1.49 F(o=-5.9,f=-4.6) USER MOD Set 1.4: A 66 CYS SG : rot 107:sc= -3.07 USER MOD Set 2.1: A 19 CYS SG : rot 111:sc= -4.13! USER MOD Set 2.2: A 21 ASN : amide:sc= -3.62! C(o=-16!,f=-18!) USER MOD Set 2.3: A 23 CYS SG : rot -0:sc= -2.37 USER MOD Set 2.4: A 35 HIS :FLIP no HD1:sc= -5.92! C(o=-17!,f=-16!) USER MOD Set 2.5: A 40 CYS SG : rot 113:sc= 0.156 USER MOD Single : A 25 MET CE :methyl -119:sc= -0.0707 (180deg=-0.726) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= -0.0742 (180deg=-0.0742) USER MOD Single : A 28 SER OG : rot 180:sc= -0.514 USER MOD Single : A 37 GLN : amide:sc= -0.0269 X(o=-0.027,f=0) USER MOD Single : A 38 HIS : no HE2:sc= -1.58 K(o=-1.6,f=-2.4!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ 169:sc= -1.6 (180deg=-1.64) USER MOD Single : A 52 CYS SG : rot 43:sc= 1.25 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot -10:sc= 0.423! USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 202 N ILE A 17 -16.413 1.909 9.501 1.00 0.00 N ATOM 203 CA ILE A 17 -15.968 3.280 9.722 1.00 0.00 C ATOM 204 C ILE A 17 -14.701 3.581 8.929 1.00 0.00 C ATOM 205 O ILE A 17 -13.900 2.695 8.631 1.00 0.00 O ATOM 206 CB ILE A 17 -15.704 3.552 11.215 1.00 0.00 C ATOM 207 CG1 ILE A 17 -14.657 2.576 11.756 1.00 0.00 C ATOM 208 CG2 ILE A 17 -16.996 3.446 12.010 1.00 0.00 C ATOM 209 CD1 ILE A 17 -14.354 2.768 13.225 1.00 0.00 C ATOM 0 HA ILE A 17 -16.771 3.932 9.379 1.00 0.00 H new ATOM 0 HB ILE A 17 -15.318 4.566 11.322 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -15.006 1.556 11.596 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -13.736 2.691 11.185 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.792 3.641 13.063 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -17.713 4.177 11.638 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -17.410 2.444 11.900 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -13.604 2.042 13.540 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -13.975 3.777 13.389 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -15.265 2.624 13.806 1.00 0.00 H new ATOM 221 N PRO A 18 -14.512 4.862 8.580 1.00 0.00 N ATOM 222 CA PRO A 18 -13.343 5.311 7.819 1.00 0.00 C ATOM 223 C PRO A 18 -12.058 5.243 8.637 1.00 0.00 C ATOM 224 O PRO A 18 -12.065 5.481 9.845 1.00 0.00 O ATOM 225 CB PRO A 18 -13.680 6.764 7.474 1.00 0.00 C ATOM 226 CG PRO A 18 -14.631 7.195 8.537 1.00 0.00 C ATOM 227 CD PRO A 18 -15.426 5.971 8.901 1.00 0.00 C ATOM 0 HA PRO A 18 -13.159 4.683 6.947 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.786 7.387 7.467 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.131 6.842 6.485 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -14.097 7.586 9.403 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -15.283 7.992 8.178 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -15.703 5.971 9.955 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -16.351 5.908 8.328 1.00 0.00 H new ATOM 235 N CYS A 19 -10.955 4.916 7.972 1.00 0.00 N ATOM 236 CA CYS A 19 -9.661 4.816 8.637 1.00 0.00 C ATOM 237 C CYS A 19 -9.190 6.185 9.118 1.00 0.00 C ATOM 238 O CYS A 19 -9.245 7.179 8.393 1.00 0.00 O ATOM 239 CB CYS A 19 -8.623 4.211 7.690 1.00 0.00 C ATOM 240 SG CYS A 19 -7.119 3.609 8.523 1.00 0.00 S ATOM 0 H CYS A 19 -10.931 4.716 6.972 1.00 0.00 H new ATOM 0 HA CYS A 19 -9.775 4.165 9.504 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.081 3.384 7.147 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -8.341 4.961 6.951 1.00 0.00 H new ATOM 0 HG CYS A 19 -7.076 2.311 8.456 1.00 0.00 H new ATOM 245 N PRO A 20 -8.716 6.241 10.372 1.00 0.00 N ATOM 246 CA PRO A 20 -8.225 7.481 10.978 1.00 0.00 C ATOM 247 C PRO A 20 -6.914 7.951 10.357 1.00 0.00 C ATOM 248 O PRO A 20 -6.605 9.142 10.364 1.00 0.00 O ATOM 249 CB PRO A 20 -8.015 7.100 12.446 1.00 0.00 C ATOM 250 CG PRO A 20 -7.788 5.628 12.426 1.00 0.00 C ATOM 251 CD PRO A 20 -8.622 5.096 11.293 1.00 0.00 C ATOM 0 HA PRO A 20 -8.920 8.308 10.833 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.162 7.626 12.874 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.884 7.358 13.050 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.733 5.398 12.276 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.081 5.175 13.373 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -8.152 4.235 10.817 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.605 4.773 11.635 1.00 0.00 H new ATOM 259 N ASN A 21 -6.147 7.008 9.820 1.00 0.00 N ATOM 260 CA ASN A 21 -4.869 7.326 9.194 1.00 0.00 C ATOM 261 C ASN A 21 -5.069 8.211 7.968 1.00 0.00 C ATOM 262 O ASN A 21 -4.105 8.695 7.375 1.00 0.00 O ATOM 263 CB ASN A 21 -4.138 6.042 8.797 1.00 0.00 C ATOM 264 CG ASN A 21 -3.409 5.407 9.965 1.00 0.00 C ATOM 265 OD1 ASN A 21 -3.586 5.810 11.115 1.00 0.00 O ATOM 266 ND2 ASN A 21 -2.584 4.408 9.675 1.00 0.00 N ATOM 0 H ASN A 21 -6.388 6.017 9.806 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.264 7.871 9.918 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.856 5.330 8.390 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.424 6.264 8.004 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.066 3.942 10.420 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.468 4.107 8.707 1.00 0.00 H new ATOM 273 N ARG A 22 -6.327 8.418 7.593 1.00 0.00 N ATOM 274 CA ARG A 22 -6.654 9.244 6.437 1.00 0.00 C ATOM 275 C ARG A 22 -6.446 8.469 5.139 1.00 0.00 C ATOM 276 O ARG A 22 -5.807 8.959 4.207 1.00 0.00 O ATOM 277 CB ARG A 22 -5.798 10.511 6.430 1.00 0.00 C ATOM 278 CG ARG A 22 -5.597 11.118 7.809 1.00 0.00 C ATOM 279 CD ARG A 22 -4.165 11.590 8.007 1.00 0.00 C ATOM 280 NE ARG A 22 -3.952 12.147 9.340 1.00 0.00 N ATOM 281 CZ ARG A 22 -3.726 11.406 10.419 1.00 0.00 C ATOM 282 NH1 ARG A 22 -3.682 10.084 10.322 1.00 0.00 N ATOM 283 NH2 ARG A 22 -3.541 11.987 11.598 1.00 0.00 N ATOM 0 H ARG A 22 -7.137 8.025 8.073 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.705 9.525 6.508 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.824 10.279 5.999 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.265 11.252 5.781 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.279 11.958 7.941 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.847 10.381 8.572 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.483 10.754 7.850 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.924 12.343 7.257 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.978 13.161 9.448 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.822 9.634 9.417 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.508 9.517 11.152 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.572 13.004 11.676 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.368 11.417 12.426 1.00 0.00 H new ATOM 297 N CYS A 23 -6.987 7.257 5.086 1.00 0.00 N ATOM 298 CA CYS A 23 -6.861 6.413 3.904 1.00 0.00 C ATOM 299 C CYS A 23 -8.231 5.951 3.416 1.00 0.00 C ATOM 300 O CYS A 23 -9.119 5.623 4.202 1.00 0.00 O ATOM 301 CB CYS A 23 -5.980 5.200 4.210 1.00 0.00 C ATOM 302 SG CYS A 23 -6.888 3.775 4.890 1.00 0.00 S ATOM 0 H CYS A 23 -7.518 6.837 5.849 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.395 7.003 3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.474 4.892 3.295 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.206 5.496 4.918 1.00 0.00 H new ATOM 0 HG CYS A 23 -8.149 4.074 4.995 1.00 0.00 H new ATOM 307 N PRO A 24 -8.407 5.923 2.086 1.00 0.00 N ATOM 308 CA PRO A 24 -9.665 5.502 1.463 1.00 0.00 C ATOM 309 C PRO A 24 -9.922 4.008 1.627 1.00 0.00 C ATOM 310 O PRO A 24 -9.956 3.263 0.648 1.00 0.00 O ATOM 311 CB PRO A 24 -9.463 5.851 -0.014 1.00 0.00 C ATOM 312 CG PRO A 24 -7.987 5.832 -0.209 1.00 0.00 C ATOM 313 CD PRO A 24 -7.391 6.299 1.089 1.00 0.00 C ATOM 0 HA PRO A 24 -10.528 5.990 1.917 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.957 5.128 -0.663 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.881 6.830 -0.250 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.640 4.830 -0.459 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.694 6.486 -1.030 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.434 5.816 1.289 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.211 7.374 1.085 1.00 0.00 H new ATOM 321 N MET A 25 -10.102 3.576 2.871 1.00 0.00 N ATOM 322 CA MET A 25 -10.357 2.170 3.162 1.00 0.00 C ATOM 323 C MET A 25 -11.102 2.015 4.484 1.00 0.00 C ATOM 324 O MET A 25 -10.592 2.382 5.543 1.00 0.00 O ATOM 325 CB MET A 25 -9.042 1.390 3.210 1.00 0.00 C ATOM 326 CG MET A 25 -8.676 0.733 1.889 1.00 0.00 C ATOM 327 SD MET A 25 -7.901 -0.881 2.106 1.00 0.00 S ATOM 328 CE MET A 25 -9.280 -1.836 2.734 1.00 0.00 C ATOM 0 H MET A 25 -10.076 4.179 3.693 1.00 0.00 H new ATOM 0 HA MET A 25 -10.981 1.767 2.364 1.00 0.00 H new ATOM 0 HB2 MET A 25 -8.239 2.066 3.505 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.112 0.623 3.981 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.575 0.621 1.282 1.00 0.00 H new ATOM 0 HG3 MET A 25 -7.999 1.386 1.339 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.040 -2.210 3.729 1.00 0.00 H new ATOM 0 HE2 MET A 25 -10.166 -1.203 2.788 1.00 0.00 H new ATOM 0 HE3 MET A 25 -9.474 -2.676 2.067 1.00 0.00 H new ATOM 338 N LYS A 26 -12.312 1.470 4.416 1.00 0.00 N ATOM 339 CA LYS A 26 -13.128 1.265 5.607 1.00 0.00 C ATOM 340 C LYS A 26 -13.116 -0.201 6.029 1.00 0.00 C ATOM 341 O LYS A 26 -13.473 -1.085 5.248 1.00 0.00 O ATOM 342 CB LYS A 26 -14.565 1.722 5.350 1.00 0.00 C ATOM 343 CG LYS A 26 -14.765 3.219 5.507 1.00 0.00 C ATOM 344 CD LYS A 26 -16.014 3.694 4.783 1.00 0.00 C ATOM 345 CE LYS A 26 -16.589 4.947 5.426 1.00 0.00 C ATOM 346 NZ LYS A 26 -17.638 4.622 6.431 1.00 0.00 N ATOM 0 H LYS A 26 -12.750 1.162 3.548 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.703 1.860 6.415 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.855 1.429 4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -15.231 1.201 6.037 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -14.840 3.468 6.566 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -13.894 3.746 5.117 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -15.776 3.896 3.739 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -16.764 2.903 4.791 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -15.788 5.509 5.906 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -17.012 5.590 4.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -18.005 5.502 6.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -18.414 4.107 5.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -17.228 4.029 7.181 1.00 0.00 H new ATOM 360 N LEU A 27 -12.707 -0.452 7.267 1.00 0.00 N ATOM 361 CA LEU A 27 -12.651 -1.811 7.793 1.00 0.00 C ATOM 362 C LEU A 27 -13.751 -2.042 8.824 1.00 0.00 C ATOM 363 O LEU A 27 -14.704 -2.780 8.574 1.00 0.00 O ATOM 364 CB LEU A 27 -11.283 -2.080 8.423 1.00 0.00 C ATOM 365 CG LEU A 27 -10.105 -1.311 7.823 1.00 0.00 C ATOM 366 CD1 LEU A 27 -10.211 -1.272 6.306 1.00 0.00 C ATOM 367 CD2 LEU A 27 -10.043 0.099 8.391 1.00 0.00 C ATOM 0 H LEU A 27 -12.409 0.268 7.926 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.805 -2.501 6.963 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.342 -1.844 9.486 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -11.073 -3.147 8.345 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.184 -1.829 8.090 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.365 -0.721 5.896 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.205 -2.289 5.915 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.139 -0.778 6.019 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.199 0.631 7.953 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.967 0.627 8.155 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.919 0.050 9.473 1.00 0.00 H new ATOM 379 N SER A 28 -13.614 -1.404 9.982 1.00 0.00 N ATOM 380 CA SER A 28 -14.596 -1.541 11.051 1.00 0.00 C ATOM 381 C SER A 28 -13.997 -1.136 12.394 1.00 0.00 C ATOM 382 O SER A 28 -12.807 -0.836 12.490 1.00 0.00 O ATOM 383 CB SER A 28 -15.108 -2.981 11.121 1.00 0.00 C ATOM 384 OG SER A 28 -15.260 -3.403 12.465 1.00 0.00 O ATOM 0 H SER A 28 -12.832 -0.787 10.204 1.00 0.00 H new ATOM 0 HA SER A 28 -15.432 -0.877 10.831 1.00 0.00 H new ATOM 0 HB2 SER A 28 -16.064 -3.056 10.603 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.413 -3.643 10.605 1.00 0.00 H new ATOM 0 HG SER A 28 -15.590 -4.326 12.483 1.00 0.00 H new ATOM 390 N ARG A 29 -14.830 -1.130 13.429 1.00 0.00 N ATOM 391 CA ARG A 29 -14.384 -0.762 14.767 1.00 0.00 C ATOM 392 C ARG A 29 -13.674 -1.930 15.445 1.00 0.00 C ATOM 393 O ARG A 29 -13.434 -1.908 16.653 1.00 0.00 O ATOM 394 CB ARG A 29 -15.572 -0.310 15.618 1.00 0.00 C ATOM 395 CG ARG A 29 -16.101 1.065 15.245 1.00 0.00 C ATOM 396 CD ARG A 29 -17.464 1.326 15.867 1.00 0.00 C ATOM 397 NE ARG A 29 -17.417 1.282 17.326 1.00 0.00 N ATOM 398 CZ ARG A 29 -18.455 1.571 18.103 1.00 0.00 C ATOM 399 NH1 ARG A 29 -19.614 1.923 17.564 1.00 0.00 N ATOM 400 NH2 ARG A 29 -18.334 1.508 19.423 1.00 0.00 N ATOM 0 H ARG A 29 -15.818 -1.376 13.367 1.00 0.00 H new ATOM 0 HA ARG A 29 -13.679 0.064 14.672 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -16.377 -1.039 15.519 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -15.275 -0.303 16.667 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -15.397 1.829 15.575 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.173 1.146 14.160 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -17.829 2.302 15.545 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -18.176 0.584 15.505 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.540 1.015 17.773 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -19.711 1.973 16.550 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -20.409 2.144 18.164 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -17.444 1.238 19.841 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -19.131 1.730 20.019 1.00 0.00 H new ATOM 414 N ARG A 30 -13.343 -2.950 14.660 1.00 0.00 N ATOM 415 CA ARG A 30 -12.663 -4.128 15.185 1.00 0.00 C ATOM 416 C ARG A 30 -11.326 -4.343 14.480 1.00 0.00 C ATOM 417 O ARG A 30 -10.304 -4.576 15.125 1.00 0.00 O ATOM 418 CB ARG A 30 -13.544 -5.368 15.020 1.00 0.00 C ATOM 419 CG ARG A 30 -14.983 -5.154 15.459 1.00 0.00 C ATOM 420 CD ARG A 30 -15.751 -6.466 15.509 1.00 0.00 C ATOM 421 NE ARG A 30 -17.040 -6.320 16.179 1.00 0.00 N ATOM 422 CZ ARG A 30 -17.965 -7.273 16.208 1.00 0.00 C ATOM 423 NH1 ARG A 30 -17.744 -8.435 15.609 1.00 0.00 N ATOM 424 NH2 ARG A 30 -19.115 -7.066 16.837 1.00 0.00 N ATOM 0 H ARG A 30 -13.535 -2.984 13.659 1.00 0.00 H new ATOM 0 HA ARG A 30 -12.473 -3.964 16.246 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -13.534 -5.674 13.974 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.115 -6.188 15.596 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.999 -4.684 16.442 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.477 -4.468 14.770 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -15.909 -6.832 14.495 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.155 -7.216 16.029 1.00 0.00 H new ATOM 0 HE ARG A 30 -17.241 -5.438 16.651 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.862 -8.599 15.124 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -18.456 -9.165 15.633 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -19.290 -6.174 17.299 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -19.824 -7.799 16.858 1.00 0.00 H new ATOM 438 N ASP A 31 -11.344 -4.265 13.154 1.00 0.00 N ATOM 439 CA ASP A 31 -10.134 -4.450 12.361 1.00 0.00 C ATOM 440 C ASP A 31 -9.391 -3.129 12.186 1.00 0.00 C ATOM 441 O ASP A 31 -8.382 -3.061 11.483 1.00 0.00 O ATOM 442 CB ASP A 31 -10.480 -5.040 10.993 1.00 0.00 C ATOM 443 CG ASP A 31 -10.816 -6.517 11.068 1.00 0.00 C ATOM 444 OD1 ASP A 31 -10.636 -7.112 12.151 1.00 0.00 O ATOM 445 OD2 ASP A 31 -11.260 -7.076 10.043 1.00 0.00 O ATOM 0 H ASP A 31 -12.183 -4.075 12.606 1.00 0.00 H new ATOM 0 HA ASP A 31 -9.483 -5.144 12.893 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -11.327 -4.499 10.571 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.639 -4.896 10.315 1.00 0.00 H new ATOM 450 N LEU A 32 -9.897 -2.082 12.829 1.00 0.00 N ATOM 451 CA LEU A 32 -9.282 -0.762 12.743 1.00 0.00 C ATOM 452 C LEU A 32 -7.833 -0.805 13.217 1.00 0.00 C ATOM 453 O LEU A 32 -6.919 -0.329 12.543 1.00 0.00 O ATOM 454 CB LEU A 32 -10.074 0.246 13.578 1.00 0.00 C ATOM 455 CG LEU A 32 -10.087 1.684 13.059 1.00 0.00 C ATOM 456 CD1 LEU A 32 -10.316 1.706 11.555 1.00 0.00 C ATOM 457 CD2 LEU A 32 -11.154 2.500 13.774 1.00 0.00 C ATOM 0 H LEU A 32 -10.731 -2.122 13.415 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.294 -0.449 11.699 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.104 -0.102 13.650 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.667 0.249 14.589 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.116 2.133 13.265 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.322 2.738 11.203 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.516 1.158 11.057 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -11.274 1.239 11.326 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.149 3.521 13.392 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.132 2.052 13.599 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -10.946 2.512 14.844 1.00 0.00 H new ATOM 469 N PRO A 33 -7.615 -1.391 14.404 1.00 0.00 N ATOM 470 CA PRO A 33 -6.278 -1.512 14.994 1.00 0.00 C ATOM 471 C PRO A 33 -5.398 -2.499 14.235 1.00 0.00 C ATOM 472 O PRO A 33 -4.178 -2.342 14.180 1.00 0.00 O ATOM 473 CB PRO A 33 -6.560 -2.025 16.408 1.00 0.00 C ATOM 474 CG PRO A 33 -7.870 -2.726 16.303 1.00 0.00 C ATOM 475 CD PRO A 33 -8.657 -1.980 15.262 1.00 0.00 C ATOM 0 HA PRO A 33 -5.734 -0.568 14.969 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -5.775 -2.701 16.747 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.606 -1.205 17.125 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.733 -3.768 16.016 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -8.391 -2.725 17.261 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -9.312 -2.646 14.700 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.290 -1.214 15.709 1.00 0.00 H new ATOM 483 N ALA A 34 -6.024 -3.516 13.651 1.00 0.00 N ATOM 484 CA ALA A 34 -5.297 -4.526 12.893 1.00 0.00 C ATOM 485 C ALA A 34 -5.001 -4.044 11.477 1.00 0.00 C ATOM 486 O ALA A 34 -4.102 -4.558 10.810 1.00 0.00 O ATOM 487 CB ALA A 34 -6.086 -5.827 12.855 1.00 0.00 C ATOM 0 H ALA A 34 -7.033 -3.662 13.689 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.346 -4.705 13.394 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.531 -6.573 12.286 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.241 -6.188 13.872 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.052 -5.653 12.381 1.00 0.00 H new ATOM 493 N HIS A 35 -5.762 -3.053 11.023 1.00 0.00 N ATOM 494 CA HIS A 35 -5.581 -2.501 9.685 1.00 0.00 C ATOM 495 C HIS A 35 -4.502 -1.423 9.684 1.00 0.00 C ATOM 496 O HIS A 35 -3.814 -1.219 8.683 1.00 0.00 O ATOM 497 CB HIS A 35 -6.898 -1.923 9.167 1.00 0.00 C ATOM 498 CG HIS A 35 -6.727 -0.993 8.005 1.00 0.00 C ATOM 499 ND1 HIS A 35 -6.732 0.360 7.945 1.00 0.00 N flip ATOM 500 CD2 HIS A 35 -6.525 -1.431 6.713 1.00 0.00 C flip ATOM 501 CE1 HIS A 35 -6.533 0.710 6.633 1.00 0.00 C flip ATOM 502 NE2 HIS A 35 -6.410 -0.389 5.910 1.00 0.00 N flip ATOM 0 H HIS A 35 -6.510 -2.616 11.562 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.263 -3.308 9.025 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.554 -2.742 8.873 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.396 -1.391 9.978 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.470 -2.465 6.406 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.485 1.720 6.253 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.253 -0.426 4.903 1.00 0.00 H new ATOM 510 N LEU A 36 -4.360 -0.734 10.811 1.00 0.00 N ATOM 511 CA LEU A 36 -3.365 0.325 10.940 1.00 0.00 C ATOM 512 C LEU A 36 -2.011 -0.247 11.348 1.00 0.00 C ATOM 513 O LEU A 36 -1.019 0.478 11.425 1.00 0.00 O ATOM 514 CB LEU A 36 -3.825 1.361 11.968 1.00 0.00 C ATOM 515 CG LEU A 36 -5.254 1.879 11.806 1.00 0.00 C ATOM 516 CD1 LEU A 36 -5.885 2.141 13.165 1.00 0.00 C ATOM 517 CD2 LEU A 36 -5.270 3.142 10.956 1.00 0.00 C ATOM 0 H LEU A 36 -4.921 -0.890 11.648 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.257 0.809 9.969 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.729 0.924 12.962 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.145 2.212 11.926 1.00 0.00 H new ATOM 0 HG LEU A 36 -5.841 1.115 11.297 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -6.902 2.509 13.029 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -5.908 1.215 13.740 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.298 2.887 13.701 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -6.295 3.497 10.851 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -4.667 3.912 11.437 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.859 2.923 9.970 1.00 0.00 H new ATOM 529 N GLN A 37 -1.978 -1.550 11.606 1.00 0.00 N ATOM 530 CA GLN A 37 -0.745 -2.219 12.004 1.00 0.00 C ATOM 531 C GLN A 37 0.091 -2.590 10.783 1.00 0.00 C ATOM 532 O GLN A 37 1.265 -2.229 10.689 1.00 0.00 O ATOM 533 CB GLN A 37 -1.061 -3.473 12.821 1.00 0.00 C ATOM 534 CG GLN A 37 -0.047 -3.756 13.917 1.00 0.00 C ATOM 535 CD GLN A 37 1.081 -4.655 13.451 1.00 0.00 C ATOM 536 OE1 GLN A 37 2.233 -4.229 13.362 1.00 0.00 O ATOM 537 NE2 GLN A 37 0.756 -5.907 13.150 1.00 0.00 N ATOM 0 H GLN A 37 -2.791 -2.164 11.547 1.00 0.00 H new ATOM 0 HA GLN A 37 -0.169 -1.529 12.620 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -2.048 -3.365 13.270 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.108 -4.331 12.151 1.00 0.00 H new ATOM 0 HG2 GLN A 37 0.369 -2.814 14.274 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -0.552 -4.222 14.763 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.211 -6.218 13.238 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.474 -6.558 12.831 1.00 0.00 H new ATOM 546 N HIS A 38 -0.520 -3.314 9.851 1.00 0.00 N ATOM 547 CA HIS A 38 0.169 -3.734 8.636 1.00 0.00 C ATOM 548 C HIS A 38 -0.826 -3.987 7.507 1.00 0.00 C ATOM 549 O HIS A 38 -0.591 -4.823 6.635 1.00 0.00 O ATOM 550 CB HIS A 38 0.990 -4.996 8.900 1.00 0.00 C ATOM 551 CG HIS A 38 0.155 -6.197 9.223 1.00 0.00 C ATOM 552 ND1 HIS A 38 0.400 -7.448 8.696 1.00 0.00 N ATOM 553 CD2 HIS A 38 -0.927 -6.334 10.025 1.00 0.00 C ATOM 554 CE1 HIS A 38 -0.496 -8.301 9.159 1.00 0.00 C ATOM 555 NE2 HIS A 38 -1.312 -7.651 9.968 1.00 0.00 N ATOM 0 H HIS A 38 -1.490 -3.622 9.914 1.00 0.00 H new ATOM 0 HA HIS A 38 0.840 -2.930 8.332 1.00 0.00 H new ATOM 0 HB2 HIS A 38 1.600 -5.213 8.023 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.676 -4.807 9.726 1.00 0.00 H new ATOM 0 HD1 HIS A 38 1.155 -7.678 8.050 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -1.399 -5.553 10.602 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -0.552 -9.352 8.917 1.00 0.00 H new ATOM 563 N ASP A 39 -1.938 -3.260 7.531 1.00 0.00 N ATOM 564 CA ASP A 39 -2.969 -3.405 6.510 1.00 0.00 C ATOM 565 C ASP A 39 -3.437 -2.042 6.013 1.00 0.00 C ATOM 566 O ASP A 39 -4.416 -1.941 5.272 1.00 0.00 O ATOM 567 CB ASP A 39 -4.156 -4.196 7.062 1.00 0.00 C ATOM 568 CG ASP A 39 -4.456 -5.437 6.244 1.00 0.00 C ATOM 569 OD1 ASP A 39 -3.517 -5.982 5.626 1.00 0.00 O ATOM 570 OD2 ASP A 39 -5.630 -5.862 6.221 1.00 0.00 O ATOM 0 H ASP A 39 -2.148 -2.564 8.247 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.539 -3.950 5.669 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.949 -4.485 8.092 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.038 -3.556 7.082 1.00 0.00 H new ATOM 575 N CYS A 40 -2.733 -0.993 6.426 1.00 0.00 N ATOM 576 CA CYS A 40 -3.077 0.366 6.025 1.00 0.00 C ATOM 577 C CYS A 40 -2.066 0.908 5.019 1.00 0.00 C ATOM 578 O CYS A 40 -0.853 0.834 5.219 1.00 0.00 O ATOM 579 CB CYS A 40 -3.137 1.282 7.248 1.00 0.00 C ATOM 580 SG CYS A 40 -3.691 2.978 6.881 1.00 0.00 S ATOM 0 H CYS A 40 -1.920 -1.058 7.039 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.058 0.341 5.551 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.810 0.843 7.985 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.148 1.325 7.705 1.00 0.00 H new ATOM 0 HG CYS A 40 -4.849 3.186 7.435 1.00 0.00 H new ATOM 585 N PRO A 41 -2.575 1.467 3.911 1.00 0.00 N ATOM 586 CA PRO A 41 -1.734 2.034 2.852 1.00 0.00 C ATOM 587 C PRO A 41 -1.031 3.313 3.293 1.00 0.00 C ATOM 588 O PRO A 41 0.149 3.517 3.004 1.00 0.00 O ATOM 589 CB PRO A 41 -2.730 2.331 1.729 1.00 0.00 C ATOM 590 CG PRO A 41 -4.037 2.513 2.420 1.00 0.00 C ATOM 591 CD PRO A 41 -4.010 1.590 3.607 1.00 0.00 C ATOM 0 HA PRO A 41 -0.932 1.355 2.561 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.447 3.226 1.175 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.773 1.512 1.011 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.172 3.548 2.734 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.867 2.271 1.756 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.565 2.002 4.449 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.456 0.623 3.374 1.00 0.00 H new ATOM 599 N LYS A 42 -1.762 4.173 3.994 1.00 0.00 N ATOM 600 CA LYS A 42 -1.208 5.433 4.477 1.00 0.00 C ATOM 601 C LYS A 42 -0.741 5.303 5.923 1.00 0.00 C ATOM 602 O LYS A 42 -0.787 6.267 6.688 1.00 0.00 O ATOM 603 CB LYS A 42 -2.250 6.548 4.364 1.00 0.00 C ATOM 604 CG LYS A 42 -3.004 6.545 3.045 1.00 0.00 C ATOM 605 CD LYS A 42 -2.420 7.550 2.066 1.00 0.00 C ATOM 606 CE LYS A 42 -3.089 7.454 0.704 1.00 0.00 C ATOM 607 NZ LYS A 42 -2.475 6.393 -0.142 1.00 0.00 N ATOM 0 H LYS A 42 -2.740 4.021 4.241 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.347 5.684 3.857 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.964 6.450 5.181 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.754 7.511 4.487 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.969 5.547 2.607 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.054 6.778 3.224 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.541 8.558 2.462 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.349 7.376 1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.151 7.245 0.835 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.014 8.414 0.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -2.959 6.359 -1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.467 6.605 -0.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.569 5.473 0.333 1.00 0.00 H new ATOM 621 N ARG A 43 -0.292 4.108 6.290 1.00 0.00 N ATOM 622 CA ARG A 43 0.183 3.853 7.645 1.00 0.00 C ATOM 623 C ARG A 43 1.277 4.844 8.032 1.00 0.00 C ATOM 624 O ARG A 43 1.549 5.053 9.215 1.00 0.00 O ATOM 625 CB ARG A 43 0.712 2.422 7.762 1.00 0.00 C ATOM 626 CG ARG A 43 1.690 2.042 6.663 1.00 0.00 C ATOM 627 CD ARG A 43 1.982 0.550 6.669 1.00 0.00 C ATOM 628 NE ARG A 43 3.220 0.237 7.377 1.00 0.00 N ATOM 629 CZ ARG A 43 3.292 0.070 8.693 1.00 0.00 C ATOM 630 NH1 ARG A 43 2.202 0.184 9.439 1.00 0.00 N ATOM 631 NH2 ARG A 43 4.455 -0.213 9.265 1.00 0.00 N ATOM 0 H ARG A 43 -0.247 3.301 5.668 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.657 3.979 8.328 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.201 2.302 8.729 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.130 1.730 7.743 1.00 0.00 H new ATOM 0 HG2 ARG A 43 1.281 2.330 5.695 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.619 2.596 6.794 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.153 0.020 7.138 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.051 0.190 5.642 1.00 0.00 H new ATOM 0 HE ARG A 43 4.076 0.141 6.831 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.306 0.400 9.003 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.260 0.055 10.449 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.296 -0.303 8.694 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.509 -0.341 10.276 1.00 0.00 H new ATOM 645 N ARG A 44 1.901 5.451 7.028 1.00 0.00 N ATOM 646 CA ARG A 44 2.967 6.418 7.264 1.00 0.00 C ATOM 647 C ARG A 44 4.178 5.747 7.905 1.00 0.00 C ATOM 648 O ARG A 44 4.695 6.215 8.920 1.00 0.00 O ATOM 649 CB ARG A 44 2.465 7.553 8.159 1.00 0.00 C ATOM 650 CG ARG A 44 2.008 8.780 7.389 1.00 0.00 C ATOM 651 CD ARG A 44 0.531 8.699 7.035 1.00 0.00 C ATOM 652 NE ARG A 44 -0.271 8.201 8.150 1.00 0.00 N ATOM 653 CZ ARG A 44 -0.722 8.972 9.133 1.00 0.00 C ATOM 654 NH1 ARG A 44 -0.450 10.270 9.139 1.00 0.00 N ATOM 655 NH2 ARG A 44 -1.446 8.446 10.112 1.00 0.00 N ATOM 0 H ARG A 44 1.687 5.291 6.044 1.00 0.00 H new ATOM 0 HA ARG A 44 3.270 6.830 6.301 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.637 7.186 8.766 1.00 0.00 H new ATOM 0 HB3 ARG A 44 3.261 7.841 8.846 1.00 0.00 H new ATOM 0 HG2 ARG A 44 2.192 9.674 7.985 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.597 8.878 6.477 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.173 9.686 6.743 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.400 8.045 6.173 1.00 0.00 H new ATOM 0 HE ARG A 44 -0.497 7.207 8.175 1.00 0.00 H new ATOM 0 HH11 ARG A 44 0.106 10.678 8.388 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -0.797 10.860 9.895 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.657 7.448 10.111 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -1.792 9.039 10.866 1.00 0.00 H new ATOM 669 N LEU A 45 4.625 4.649 7.305 1.00 0.00 N ATOM 670 CA LEU A 45 5.776 3.913 7.817 1.00 0.00 C ATOM 671 C LEU A 45 6.597 3.322 6.675 1.00 0.00 C ATOM 672 O LEU A 45 6.204 2.329 6.063 1.00 0.00 O ATOM 673 CB LEU A 45 5.316 2.799 8.759 1.00 0.00 C ATOM 674 CG LEU A 45 5.196 3.176 10.236 1.00 0.00 C ATOM 675 CD1 LEU A 45 4.494 2.073 11.013 1.00 0.00 C ATOM 676 CD2 LEU A 45 6.569 3.458 10.828 1.00 0.00 C ATOM 0 H LEU A 45 4.208 4.249 6.464 1.00 0.00 H new ATOM 0 HA LEU A 45 6.406 4.611 8.369 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.346 2.439 8.417 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.014 1.966 8.673 1.00 0.00 H new ATOM 0 HG LEU A 45 4.597 4.083 10.312 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.418 2.359 12.062 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.495 1.920 10.605 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.066 1.149 10.930 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.464 3.725 11.880 1.00 0.00 H new ATOM 0 HD22 LEU A 45 7.193 2.569 10.740 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.035 4.283 10.289 1.00 0.00 H new ATOM 688 N LYS A 46 7.740 3.939 6.395 1.00 0.00 N ATOM 689 CA LYS A 46 8.619 3.473 5.329 1.00 0.00 C ATOM 690 C LYS A 46 10.022 3.199 5.861 1.00 0.00 C ATOM 691 O LYS A 46 10.424 3.745 6.889 1.00 0.00 O ATOM 692 CB LYS A 46 8.682 4.507 4.203 1.00 0.00 C ATOM 693 CG LYS A 46 9.641 5.652 4.482 1.00 0.00 C ATOM 694 CD LYS A 46 9.231 6.915 3.744 1.00 0.00 C ATOM 695 CE LYS A 46 9.205 6.698 2.239 1.00 0.00 C ATOM 696 NZ LYS A 46 7.875 6.219 1.770 1.00 0.00 N ATOM 0 H LYS A 46 8.079 4.763 6.891 1.00 0.00 H new ATOM 0 HA LYS A 46 8.210 2.542 4.936 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.982 4.010 3.281 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.684 4.912 4.037 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.672 5.849 5.554 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.649 5.365 4.182 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.245 7.232 4.084 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.926 7.720 3.985 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.454 7.631 1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.970 5.972 1.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.837 6.261 0.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.729 5.238 2.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.128 6.824 2.168 1.00 0.00 H new ATOM 710 N CYS A 47 10.763 2.352 5.155 1.00 0.00 N ATOM 711 CA CYS A 47 12.122 2.007 5.555 1.00 0.00 C ATOM 712 C CYS A 47 12.981 3.259 5.700 1.00 0.00 C ATOM 713 O CYS A 47 12.795 4.238 4.978 1.00 0.00 O ATOM 714 CB CYS A 47 12.751 1.058 4.533 1.00 0.00 C ATOM 715 SG CYS A 47 14.459 0.565 4.930 1.00 0.00 S ATOM 0 H CYS A 47 10.445 1.891 4.302 1.00 0.00 H new ATOM 0 HA CYS A 47 12.074 1.508 6.523 1.00 0.00 H new ATOM 0 HB2 CYS A 47 12.134 0.163 4.457 1.00 0.00 H new ATOM 0 HB3 CYS A 47 12.741 1.537 3.554 1.00 0.00 H new ATOM 0 HG CYS A 47 14.442 -0.379 5.824 1.00 0.00 H new ATOM 720 N GLU A 48 13.922 3.219 6.638 1.00 0.00 N ATOM 721 CA GLU A 48 14.810 4.351 6.878 1.00 0.00 C ATOM 722 C GLU A 48 16.125 4.181 6.123 1.00 0.00 C ATOM 723 O GLU A 48 17.144 4.768 6.489 1.00 0.00 O ATOM 724 CB GLU A 48 15.084 4.504 8.376 1.00 0.00 C ATOM 725 CG GLU A 48 15.745 3.286 9.001 1.00 0.00 C ATOM 726 CD GLU A 48 16.240 3.550 10.409 1.00 0.00 C ATOM 727 OE1 GLU A 48 15.400 3.603 11.332 1.00 0.00 O ATOM 728 OE2 GLU A 48 17.466 3.704 10.589 1.00 0.00 O ATOM 0 H GLU A 48 14.089 2.416 7.244 1.00 0.00 H new ATOM 0 HA GLU A 48 14.316 5.251 6.513 1.00 0.00 H new ATOM 0 HB2 GLU A 48 15.722 5.374 8.533 1.00 0.00 H new ATOM 0 HB3 GLU A 48 14.144 4.701 8.891 1.00 0.00 H new ATOM 0 HG2 GLU A 48 15.034 2.460 9.019 1.00 0.00 H new ATOM 0 HG3 GLU A 48 16.583 2.972 8.378 1.00 0.00 H new ATOM 735 N PHE A 49 16.094 3.373 5.068 1.00 0.00 N ATOM 736 CA PHE A 49 17.284 3.124 4.262 1.00 0.00 C ATOM 737 C PHE A 49 16.989 3.331 2.779 1.00 0.00 C ATOM 738 O PHE A 49 17.641 4.133 2.111 1.00 0.00 O ATOM 739 CB PHE A 49 17.796 1.701 4.498 1.00 0.00 C ATOM 740 CG PHE A 49 18.421 1.505 5.849 1.00 0.00 C ATOM 741 CD1 PHE A 49 17.651 1.121 6.935 1.00 0.00 C ATOM 742 CD2 PHE A 49 19.780 1.707 6.034 1.00 0.00 C ATOM 743 CE1 PHE A 49 18.223 0.939 8.180 1.00 0.00 C ATOM 744 CE2 PHE A 49 20.357 1.527 7.277 1.00 0.00 C ATOM 745 CZ PHE A 49 19.578 1.144 8.351 1.00 0.00 C ATOM 0 H PHE A 49 15.259 2.880 4.752 1.00 0.00 H new ATOM 0 HA PHE A 49 18.053 3.835 4.564 1.00 0.00 H new ATOM 0 HB2 PHE A 49 16.967 1.002 4.385 1.00 0.00 H new ATOM 0 HB3 PHE A 49 18.528 1.455 3.729 1.00 0.00 H new ATOM 0 HD1 PHE A 49 16.590 0.962 6.807 1.00 0.00 H new ATOM 0 HD2 PHE A 49 20.394 2.008 5.198 1.00 0.00 H new ATOM 0 HE1 PHE A 49 17.612 0.637 9.017 1.00 0.00 H new ATOM 0 HE2 PHE A 49 21.417 1.686 7.408 1.00 0.00 H new ATOM 0 HZ PHE A 49 20.028 1.005 9.323 1.00 0.00 H new ATOM 755 N CYS A 50 16.002 2.601 2.271 1.00 0.00 N ATOM 756 CA CYS A 50 15.619 2.702 0.868 1.00 0.00 C ATOM 757 C CYS A 50 14.463 3.682 0.688 1.00 0.00 C ATOM 758 O CYS A 50 13.966 3.876 -0.420 1.00 0.00 O ATOM 759 CB CYS A 50 15.226 1.328 0.324 1.00 0.00 C ATOM 760 SG CYS A 50 13.962 0.470 1.316 1.00 0.00 S ATOM 0 H CYS A 50 15.452 1.932 2.811 1.00 0.00 H new ATOM 0 HA CYS A 50 16.478 3.074 0.310 1.00 0.00 H new ATOM 0 HB2 CYS A 50 14.856 1.445 -0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 50 16.117 0.702 0.270 1.00 0.00 H new ATOM 0 HG CYS A 50 14.340 0.430 2.559 1.00 0.00 H new ATOM 765 N GLY A 51 14.041 4.299 1.788 1.00 0.00 N ATOM 766 CA GLY A 51 12.947 5.251 1.731 1.00 0.00 C ATOM 767 C GLY A 51 11.816 4.782 0.839 1.00 0.00 C ATOM 768 O GLY A 51 11.471 5.447 -0.139 1.00 0.00 O ATOM 0 H GLY A 51 14.437 4.156 2.717 1.00 0.00 H new ATOM 0 HA2 GLY A 51 12.565 5.421 2.738 1.00 0.00 H new ATOM 0 HA3 GLY A 51 13.321 6.208 1.366 1.00 0.00 H new ATOM 772 N CYS A 52 11.238 3.634 1.173 1.00 0.00 N ATOM 773 CA CYS A 52 10.140 3.074 0.393 1.00 0.00 C ATOM 774 C CYS A 52 9.029 2.565 1.305 1.00 0.00 C ATOM 775 O CYS A 52 9.238 1.654 2.107 1.00 0.00 O ATOM 776 CB CYS A 52 10.646 1.939 -0.498 1.00 0.00 C ATOM 777 SG CYS A 52 11.777 2.472 -1.804 1.00 0.00 S ATOM 0 H CYS A 52 11.511 3.072 1.979 1.00 0.00 H new ATOM 0 HA CYS A 52 9.734 3.866 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.150 1.200 0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 52 9.790 1.441 -0.954 1.00 0.00 H new ATOM 0 HG CYS A 52 12.623 3.332 -1.321 1.00 0.00 H new ATOM 783 N ASP A 53 7.848 3.160 1.178 1.00 0.00 N ATOM 784 CA ASP A 53 6.703 2.767 1.992 1.00 0.00 C ATOM 785 C ASP A 53 6.705 1.262 2.243 1.00 0.00 C ATOM 786 O ASP A 53 7.058 0.476 1.364 1.00 0.00 O ATOM 787 CB ASP A 53 5.399 3.181 1.308 1.00 0.00 C ATOM 788 CG ASP A 53 5.304 2.670 -0.116 1.00 0.00 C ATOM 789 OD1 ASP A 53 6.292 2.816 -0.865 1.00 0.00 O ATOM 790 OD2 ASP A 53 4.242 2.124 -0.482 1.00 0.00 O ATOM 0 H ASP A 53 7.658 3.916 0.520 1.00 0.00 H new ATOM 0 HA ASP A 53 6.779 3.277 2.952 1.00 0.00 H new ATOM 0 HB2 ASP A 53 4.554 2.803 1.884 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.322 4.268 1.307 1.00 0.00 H new ATOM 795 N PHE A 54 6.310 0.868 3.449 1.00 0.00 N ATOM 796 CA PHE A 54 6.269 -0.542 3.817 1.00 0.00 C ATOM 797 C PHE A 54 5.110 -0.822 4.770 1.00 0.00 C ATOM 798 O PHE A 54 4.312 0.066 5.071 1.00 0.00 O ATOM 799 CB PHE A 54 7.590 -0.961 4.466 1.00 0.00 C ATOM 800 CG PHE A 54 8.631 -1.399 3.477 1.00 0.00 C ATOM 801 CD1 PHE A 54 8.343 -2.372 2.533 1.00 0.00 C ATOM 802 CD2 PHE A 54 9.899 -0.839 3.491 1.00 0.00 C ATOM 803 CE1 PHE A 54 9.299 -2.777 1.621 1.00 0.00 C ATOM 804 CE2 PHE A 54 10.859 -1.240 2.581 1.00 0.00 C ATOM 805 CZ PHE A 54 10.559 -2.211 1.646 1.00 0.00 C ATOM 0 H PHE A 54 6.014 1.506 4.188 1.00 0.00 H new ATOM 0 HA PHE A 54 6.118 -1.124 2.908 1.00 0.00 H new ATOM 0 HB2 PHE A 54 7.981 -0.126 5.047 1.00 0.00 H new ATOM 0 HB3 PHE A 54 7.400 -1.775 5.166 1.00 0.00 H new ATOM 0 HD1 PHE A 54 7.360 -2.819 2.510 1.00 0.00 H new ATOM 0 HD2 PHE A 54 10.140 -0.081 4.221 1.00 0.00 H new ATOM 0 HE1 PHE A 54 9.061 -3.535 0.889 1.00 0.00 H new ATOM 0 HE2 PHE A 54 11.843 -0.794 2.601 1.00 0.00 H new ATOM 0 HZ PHE A 54 11.308 -2.527 0.935 1.00 0.00 H new ATOM 815 N SER A 55 5.024 -2.062 5.239 1.00 0.00 N ATOM 816 CA SER A 55 3.961 -2.462 6.154 1.00 0.00 C ATOM 817 C SER A 55 4.503 -2.650 7.567 1.00 0.00 C ATOM 818 O SER A 55 5.673 -2.382 7.837 1.00 0.00 O ATOM 819 CB SER A 55 3.303 -3.755 5.671 1.00 0.00 C ATOM 820 OG SER A 55 3.336 -3.847 4.257 1.00 0.00 O ATOM 0 H SER A 55 5.678 -2.808 5.001 1.00 0.00 H new ATOM 0 HA SER A 55 3.214 -1.668 6.173 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.816 -4.612 6.106 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.270 -3.792 6.017 1.00 0.00 H new ATOM 0 HG SER A 55 2.911 -4.683 3.974 1.00 0.00 H new ATOM 826 N GLY A 56 3.642 -3.116 8.468 1.00 0.00 N ATOM 827 CA GLY A 56 4.051 -3.333 9.843 1.00 0.00 C ATOM 828 C GLY A 56 4.894 -4.582 10.006 1.00 0.00 C ATOM 829 O GLY A 56 6.044 -4.509 10.438 1.00 0.00 O ATOM 0 H GLY A 56 2.669 -3.347 8.269 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.616 -2.469 10.192 1.00 0.00 H new ATOM 0 HA3 GLY A 56 3.166 -3.411 10.474 1.00 0.00 H new ATOM 833 N GLU A 57 4.321 -5.731 9.662 1.00 0.00 N ATOM 834 CA GLU A 57 5.027 -7.001 9.776 1.00 0.00 C ATOM 835 C GLU A 57 6.138 -7.101 8.734 1.00 0.00 C ATOM 836 O GLU A 57 7.091 -7.861 8.898 1.00 0.00 O ATOM 837 CB GLU A 57 4.053 -8.169 9.612 1.00 0.00 C ATOM 838 CG GLU A 57 3.883 -8.622 8.172 1.00 0.00 C ATOM 839 CD GLU A 57 2.981 -9.835 8.044 1.00 0.00 C ATOM 840 OE1 GLU A 57 1.747 -9.668 8.133 1.00 0.00 O ATOM 841 OE2 GLU A 57 3.510 -10.951 7.857 1.00 0.00 O ATOM 0 H GLU A 57 3.370 -5.808 9.302 1.00 0.00 H new ATOM 0 HA GLU A 57 5.476 -7.049 10.768 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.404 -9.010 10.210 1.00 0.00 H new ATOM 0 HB3 GLU A 57 3.081 -7.879 10.010 1.00 0.00 H new ATOM 0 HG2 GLU A 57 3.469 -7.803 7.584 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.861 -8.855 7.751 1.00 0.00 H new ATOM 848 N ALA A 58 6.006 -6.328 7.661 1.00 0.00 N ATOM 849 CA ALA A 58 6.998 -6.328 6.593 1.00 0.00 C ATOM 850 C ALA A 58 8.179 -5.428 6.940 1.00 0.00 C ATOM 851 O ALA A 58 9.336 -5.822 6.794 1.00 0.00 O ATOM 852 CB ALA A 58 6.362 -5.885 5.283 1.00 0.00 C ATOM 0 H ALA A 58 5.222 -5.694 7.508 1.00 0.00 H new ATOM 0 HA ALA A 58 7.372 -7.345 6.478 1.00 0.00 H new ATOM 0 HB1 ALA A 58 7.114 -5.889 4.494 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.556 -6.570 5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.960 -4.878 5.396 1.00 0.00 H new ATOM 858 N TYR A 59 7.880 -4.218 7.400 1.00 0.00 N ATOM 859 CA TYR A 59 8.917 -3.261 7.765 1.00 0.00 C ATOM 860 C TYR A 59 9.896 -3.873 8.763 1.00 0.00 C ATOM 861 O TYR A 59 11.043 -3.440 8.868 1.00 0.00 O ATOM 862 CB TYR A 59 8.290 -1.999 8.359 1.00 0.00 C ATOM 863 CG TYR A 59 9.303 -1.018 8.905 1.00 0.00 C ATOM 864 CD1 TYR A 59 10.043 -1.316 10.043 1.00 0.00 C ATOM 865 CD2 TYR A 59 9.519 0.206 8.285 1.00 0.00 C ATOM 866 CE1 TYR A 59 10.970 -0.423 10.546 1.00 0.00 C ATOM 867 CE2 TYR A 59 10.445 1.104 8.780 1.00 0.00 C ATOM 868 CZ TYR A 59 11.167 0.785 9.911 1.00 0.00 C ATOM 869 OH TYR A 59 12.089 1.678 10.408 1.00 0.00 O ATOM 0 H TYR A 59 6.927 -3.877 7.529 1.00 0.00 H new ATOM 0 HA TYR A 59 9.465 -2.996 6.861 1.00 0.00 H new ATOM 0 HB2 TYR A 59 7.694 -1.504 7.592 1.00 0.00 H new ATOM 0 HB3 TYR A 59 7.606 -2.285 9.158 1.00 0.00 H new ATOM 0 HD1 TYR A 59 9.891 -2.261 10.543 1.00 0.00 H new ATOM 0 HD2 TYR A 59 8.953 0.460 7.401 1.00 0.00 H new ATOM 0 HE1 TYR A 59 11.537 -0.670 11.431 1.00 0.00 H new ATOM 0 HE2 TYR A 59 10.603 2.050 8.284 1.00 0.00 H new ATOM 0 HH TYR A 59 12.106 2.479 9.844 1.00 0.00 H new ATOM 879 N GLU A 60 9.433 -4.884 9.492 1.00 0.00 N ATOM 880 CA GLU A 60 10.268 -5.556 10.481 1.00 0.00 C ATOM 881 C GLU A 60 11.225 -6.536 9.810 1.00 0.00 C ATOM 882 O GLU A 60 12.443 -6.424 9.949 1.00 0.00 O ATOM 883 CB GLU A 60 9.396 -6.294 11.499 1.00 0.00 C ATOM 884 CG GLU A 60 10.056 -7.532 12.082 1.00 0.00 C ATOM 885 CD GLU A 60 9.514 -7.893 13.451 1.00 0.00 C ATOM 886 OE1 GLU A 60 10.030 -7.357 14.454 1.00 0.00 O ATOM 887 OE2 GLU A 60 8.574 -8.711 13.520 1.00 0.00 O ATOM 0 H GLU A 60 8.486 -5.255 9.417 1.00 0.00 H new ATOM 0 HA GLU A 60 10.856 -4.798 10.998 1.00 0.00 H new ATOM 0 HB2 GLU A 60 9.143 -5.611 12.310 1.00 0.00 H new ATOM 0 HB3 GLU A 60 8.460 -6.583 11.021 1.00 0.00 H new ATOM 0 HG2 GLU A 60 9.907 -8.372 11.404 1.00 0.00 H new ATOM 0 HG3 GLU A 60 11.131 -7.366 12.153 1.00 0.00 H new ATOM 894 N SER A 61 10.665 -7.497 9.082 1.00 0.00 N ATOM 895 CA SER A 61 11.468 -8.500 8.392 1.00 0.00 C ATOM 896 C SER A 61 12.346 -7.853 7.324 1.00 0.00 C ATOM 897 O SER A 61 13.236 -8.493 6.764 1.00 0.00 O ATOM 898 CB SER A 61 10.565 -9.557 7.754 1.00 0.00 C ATOM 899 OG SER A 61 11.278 -10.332 6.806 1.00 0.00 O ATOM 0 H SER A 61 9.658 -7.602 8.955 1.00 0.00 H new ATOM 0 HA SER A 61 12.114 -8.980 9.127 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.158 -10.208 8.528 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.718 -9.071 7.269 1.00 0.00 H new ATOM 0 HG SER A 61 12.155 -9.926 6.645 1.00 0.00 H new ATOM 905 N HIS A 62 12.088 -6.578 7.048 1.00 0.00 N ATOM 906 CA HIS A 62 12.853 -5.843 6.048 1.00 0.00 C ATOM 907 C HIS A 62 14.140 -5.285 6.650 1.00 0.00 C ATOM 908 O HIS A 62 15.021 -4.817 5.930 1.00 0.00 O ATOM 909 CB HIS A 62 12.014 -4.705 5.467 1.00 0.00 C ATOM 910 CG HIS A 62 12.729 -3.906 4.422 1.00 0.00 C ATOM 911 ND1 HIS A 62 13.549 -2.835 4.533 1.00 0.00 N flip ATOM 912 CD2 HIS A 62 12.638 -4.178 3.073 1.00 0.00 C flip ATOM 913 CE1 HIS A 62 13.936 -2.484 3.263 1.00 0.00 C flip ATOM 914 NE2 HIS A 62 13.373 -3.311 2.400 1.00 0.00 N flip ATOM 0 H HIS A 62 11.355 -6.033 7.503 1.00 0.00 H new ATOM 0 HA HIS A 62 13.116 -6.535 5.248 1.00 0.00 H new ATOM 0 HB2 HIS A 62 11.103 -5.120 5.035 1.00 0.00 H new ATOM 0 HB3 HIS A 62 11.709 -4.040 6.275 1.00 0.00 H new ATOM 0 HD1 HIS A 62 13.828 -2.374 5.399 1.00 0.00 H new ATOM 0 HD2 HIS A 62 12.056 -4.976 2.635 1.00 0.00 H new ATOM 0 HE1 HIS A 62 14.594 -1.665 3.011 1.00 0.00 H new ATOM 922 N GLU A 63 14.239 -5.339 7.975 1.00 0.00 N ATOM 923 CA GLU A 63 15.417 -4.838 8.673 1.00 0.00 C ATOM 924 C GLU A 63 16.629 -5.725 8.401 1.00 0.00 C ATOM 925 O GLU A 63 17.758 -5.373 8.740 1.00 0.00 O ATOM 926 CB GLU A 63 15.153 -4.764 10.178 1.00 0.00 C ATOM 927 CG GLU A 63 16.030 -3.756 10.902 1.00 0.00 C ATOM 928 CD GLU A 63 16.225 -4.097 12.366 1.00 0.00 C ATOM 929 OE1 GLU A 63 15.251 -3.973 13.139 1.00 0.00 O ATOM 930 OE2 GLU A 63 17.350 -4.489 12.740 1.00 0.00 O ATOM 0 H GLU A 63 13.518 -5.724 8.586 1.00 0.00 H new ATOM 0 HA GLU A 63 15.630 -3.836 8.299 1.00 0.00 H new ATOM 0 HB2 GLU A 63 14.107 -4.507 10.342 1.00 0.00 H new ATOM 0 HB3 GLU A 63 15.311 -5.750 10.615 1.00 0.00 H new ATOM 0 HG2 GLU A 63 17.002 -3.708 10.412 1.00 0.00 H new ATOM 0 HG3 GLU A 63 15.582 -2.766 10.820 1.00 0.00 H new ATOM 937 N GLY A 64 16.385 -6.878 7.786 1.00 0.00 N ATOM 938 CA GLY A 64 17.464 -7.798 7.480 1.00 0.00 C ATOM 939 C GLY A 64 17.835 -7.789 6.010 1.00 0.00 C ATOM 940 O GLY A 64 18.842 -8.374 5.613 1.00 0.00 O ATOM 0 H GLY A 64 15.459 -7.191 7.494 1.00 0.00 H new ATOM 0 HA2 GLY A 64 18.340 -7.536 8.074 1.00 0.00 H new ATOM 0 HA3 GLY A 64 17.171 -8.807 7.771 1.00 0.00 H new ATOM 944 N MET A 65 17.017 -7.124 5.200 1.00 0.00 N ATOM 945 CA MET A 65 17.264 -7.042 3.765 1.00 0.00 C ATOM 946 C MET A 65 16.742 -5.726 3.198 1.00 0.00 C ATOM 947 O MET A 65 15.537 -5.472 3.200 1.00 0.00 O ATOM 948 CB MET A 65 16.604 -8.219 3.044 1.00 0.00 C ATOM 949 CG MET A 65 16.310 -7.945 1.578 1.00 0.00 C ATOM 950 SD MET A 65 16.304 -9.446 0.579 1.00 0.00 S ATOM 951 CE MET A 65 14.594 -9.954 0.740 1.00 0.00 C ATOM 0 H MET A 65 16.178 -6.635 5.513 1.00 0.00 H new ATOM 0 HA MET A 65 18.341 -7.085 3.604 1.00 0.00 H new ATOM 0 HB2 MET A 65 17.254 -9.091 3.119 1.00 0.00 H new ATOM 0 HB3 MET A 65 15.673 -8.470 3.552 1.00 0.00 H new ATOM 0 HG2 MET A 65 15.342 -7.452 1.492 1.00 0.00 H new ATOM 0 HG3 MET A 65 17.056 -7.254 1.185 1.00 0.00 H new ATOM 0 HE1 MET A 65 14.432 -10.872 0.175 1.00 0.00 H new ATOM 0 HE2 MET A 65 14.364 -10.129 1.791 1.00 0.00 H new ATOM 0 HE3 MET A 65 13.944 -9.170 0.352 1.00 0.00 H new ATOM 961 N CYS A 66 17.656 -4.891 2.713 1.00 0.00 N ATOM 962 CA CYS A 66 17.288 -3.601 2.144 1.00 0.00 C ATOM 963 C CYS A 66 17.942 -3.402 0.780 1.00 0.00 C ATOM 964 O CYS A 66 19.129 -3.669 0.587 1.00 0.00 O ATOM 965 CB CYS A 66 17.697 -2.468 3.088 1.00 0.00 C ATOM 966 SG CYS A 66 17.152 -0.816 2.547 1.00 0.00 S ATOM 0 H CYS A 66 18.657 -5.086 2.703 1.00 0.00 H new ATOM 0 HA CYS A 66 16.206 -3.584 2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 66 17.287 -2.668 4.078 1.00 0.00 H new ATOM 0 HB3 CYS A 66 18.782 -2.466 3.187 1.00 0.00 H new ATOM 0 HG CYS A 66 16.170 -0.415 3.299 1.00 0.00 H new ATOM 971 N PRO A 67 17.151 -2.922 -0.191 1.00 0.00 N ATOM 972 CA PRO A 67 17.632 -2.675 -1.554 1.00 0.00 C ATOM 973 C PRO A 67 18.598 -1.498 -1.624 1.00 0.00 C ATOM 974 O PRO A 67 19.550 -1.511 -2.404 1.00 0.00 O ATOM 975 CB PRO A 67 16.350 -2.362 -2.331 1.00 0.00 C ATOM 976 CG PRO A 67 15.402 -1.847 -1.304 1.00 0.00 C ATOM 977 CD PRO A 67 15.727 -2.581 -0.033 1.00 0.00 C ATOM 0 HA PRO A 67 18.190 -3.524 -1.949 1.00 0.00 H new ATOM 0 HB2 PRO A 67 16.530 -1.622 -3.110 1.00 0.00 H new ATOM 0 HB3 PRO A 67 15.957 -3.252 -2.822 1.00 0.00 H new ATOM 0 HG2 PRO A 67 15.516 -0.771 -1.173 1.00 0.00 H new ATOM 0 HG3 PRO A 67 14.369 -2.024 -1.603 1.00 0.00 H new ATOM 0 HD2 PRO A 67 15.558 -1.958 0.845 1.00 0.00 H new ATOM 0 HD3 PRO A 67 15.111 -3.472 0.085 1.00 0.00 H new ATOM 985 N GLN A 68 18.347 -0.483 -0.805 1.00 0.00 N ATOM 986 CA GLN A 68 19.196 0.703 -0.775 1.00 0.00 C ATOM 987 C GLN A 68 19.762 0.932 0.622 1.00 0.00 C ATOM 988 O GLN A 68 19.308 1.815 1.349 1.00 0.00 O ATOM 989 CB GLN A 68 18.407 1.933 -1.226 1.00 0.00 C ATOM 990 CG GLN A 68 18.473 2.182 -2.724 1.00 0.00 C ATOM 991 CD GLN A 68 18.198 3.628 -3.088 1.00 0.00 C ATOM 992 OE1 GLN A 68 18.964 4.252 -3.823 1.00 0.00 O ATOM 993 NE2 GLN A 68 17.099 4.169 -2.574 1.00 0.00 N ATOM 0 H GLN A 68 17.563 -0.457 -0.153 1.00 0.00 H new ATOM 0 HA GLN A 68 20.027 0.541 -1.462 1.00 0.00 H new ATOM 0 HB2 GLN A 68 17.364 1.814 -0.931 1.00 0.00 H new ATOM 0 HB3 GLN A 68 18.788 2.810 -0.703 1.00 0.00 H new ATOM 0 HG2 GLN A 68 19.459 1.900 -3.092 1.00 0.00 H new ATOM 0 HG3 GLN A 68 17.749 1.541 -3.227 1.00 0.00 H new ATOM 0 HE21 GLN A 68 16.492 3.615 -1.969 1.00 0.00 H new ATOM 0 HE22 GLN A 68 16.862 5.139 -2.784 1.00 0.00 H new ATOM 1002 N GLU A 69 20.757 0.130 0.991 1.00 0.00 N ATOM 1003 CA GLU A 69 21.384 0.246 2.303 1.00 0.00 C ATOM 1004 C GLU A 69 22.449 1.339 2.302 1.00 0.00 C ATOM 1005 O GLU A 69 23.114 1.572 3.311 1.00 0.00 O ATOM 1006 CB GLU A 69 22.008 -1.089 2.714 1.00 0.00 C ATOM 1007 CG GLU A 69 22.302 -1.191 4.201 1.00 0.00 C ATOM 1008 CD GLU A 69 21.104 -1.660 5.003 1.00 0.00 C ATOM 1009 OE1 GLU A 69 20.772 -2.862 4.927 1.00 0.00 O ATOM 1010 OE2 GLU A 69 20.497 -0.825 5.706 1.00 0.00 O ATOM 0 H GLU A 69 21.145 -0.606 0.401 1.00 0.00 H new ATOM 0 HA GLU A 69 20.612 0.515 3.024 1.00 0.00 H new ATOM 0 HB2 GLU A 69 21.335 -1.898 2.429 1.00 0.00 H new ATOM 0 HB3 GLU A 69 22.934 -1.234 2.158 1.00 0.00 H new ATOM 0 HG2 GLU A 69 23.131 -1.881 4.357 1.00 0.00 H new ATOM 0 HG3 GLU A 69 22.624 -0.218 4.571 1.00 0.00 H new